Task 38625580

Name p38_2_A27_A18_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND1539_0
Workunit 31575766
Created 23 Apr 2026, 19:59:44 UTC
Sent 23 Apr 2026, 19:59:48 UTC
Report deadline 28 Apr 2026, 19:59:48 UTC
Received 24 Apr 2026, 6:22:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 4 hours 2 min 34 sec
CPU time 4 hours 2 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,243.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.02 MB
Peak swap size 12.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:25:41 (38324): wrapper (7.9.26016): starting
04:25:41 (38324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
04:25:44 (38324): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:25:44 (38324): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\3\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\3\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
08:22:09 (38324): C:/Windows/system32/cmd.exe exited; CPU time 14554.937500
08:22:09 (38324): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 193728849 bytes.
Dumping objects ->
{3835251} normal block at 0x00000213585A0F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000213585A0C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000213585A0BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x00000213585A1170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x00000213585A11E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000002135864BD40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835162} normal block at 0x0000021356986A40, 8 bytes long.
 Data: <   V    > 00 00 8F 56 13 02 00 00 
{3833957} normal block at 0x0000021356986CC0, 8 bytes long.
 Data: <&#240;&#234;ZX    > F0 EA 5A 58 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000213569915C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021356992500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021356992740, 16 bytes long.
 Data: <&#232;< V            > E8 3C 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021356992FB0, 16 bytes long.
 Data: <&#192;< V            > C0 3C 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002135698DB90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021356992600, 16 bytes long.
 Data: < < V            > 98 3C 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021356992C40, 16 bytes long.
 Data: <p< V            > 70 3C 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021356993280, 16 bytes long.
 Data: <H< V            > 48 3C 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021356993550, 16 bytes long.
 Data: < < V            > 20 3C 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002135698BC80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021356992B50, 16 bytes long.
 Data: < $ V            > 98 24 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002135698D6B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021356992B00, 16 bytes long.
 Data: <p$ V            > 70 24 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021356993500, 16 bytes long.
 Data: <H$ V            > 48 24 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021356993320, 16 bytes long.
 Data: < $ V            > 20 24 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021356992920, 16 bytes long.
 Data: <&#248;# V            > F8 23 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021356992E20, 16 bytes long.
 Data: <&#208;# V            > D0 23 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021356992CE0, 16 bytes long.
 Data: <&#168;# V            > A8 23 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002135698D290, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000213569926F0, 16 bytes long.
 Data: < # V            > 80 23 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021356992380, 320 bytes long.
 Data: <&#240;& V     &#210; V    > F0 26 99 56 13 02 00 00 90 D2 98 56 13 02 00 00 
{274} normal block at 0x0000021356992970, 16 bytes long.
 Data: < < V            > 00 3C 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021356992650, 16 bytes long.
 Data: <&#216;; V            > D8 3B 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002135698DA10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021356992AB0, 16 bytes long.
 Data: <&#176;; V            > B0 3B 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002135698D5F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000213569933C0, 16 bytes long.
 Data: <&#248;: V            > F8 3A 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000213569926A0, 16 bytes long.
 Data: <&#208;: V            > D0 3A 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021356993050, 16 bytes long.
 Data: <&#168;: V            > A8 3A 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021356992F60, 16 bytes long.
 Data: < : V            > 80 3A 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021356992D80, 16 bytes long.
 Data: <X: V            > 58 3A 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021356993230, 16 bytes long.
 Data: <0: V            > 30 3A 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021356993370, 16 bytes long.
 Data: <&#192;&#186; V            > C0 BA 98 56 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002135698BAC0, 40 bytes long.
 Data: <p3 V    @&#189;dX    > 70 33 99 56 13 02 00 00 40 BD 64 58 13 02 00 00 
{260} normal block at 0x00000213569931E0, 16 bytes long.
 Data: < : V            > 10 3A 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021356992DD0, 16 bytes long.
 Data: <&#232;9 V            > E8 39 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002135698DB30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021356992BA0, 16 bytes long.
 Data: <&#192;9 V            > C0 39 99 56 13 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000213569939C0, 992 bytes long.
 Data: <&#160;+ V    0&#219; V    > A0 2B 99 56 13 02 00 00 30 DB 98 56 13 02 00 00 
{92} normal block at 0x000002135698D4D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021356986900, 16 bytes long.
 Data: <&#240;&#188; V            > F0 BC 98 56 13 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002135698BCF0, 40 bytes long.
 Data: < i V    &#208;&#212; V    > 00 69 98 56 13 02 00 00 D0 D4 98 56 13 02 00 00 
{69} normal block at 0x0000021356987350, 16 bytes long.
 Data: < &#234; &#187;&#246;           > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021356987580, 16 bytes long.
 Data: <@&#233; &#187;&#246;           > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021356986BD0, 16 bytes long.
 Data: <&#248;W &#187;&#246;           > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021356987530, 16 bytes long.
 Data: <&#216;W &#187;&#246;           > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000213569874E0, 16 bytes long.
 Data: <P  &#187;&#246;           > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021356987490, 16 bytes long.
 Data: <0  &#187;&#246;           > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021356986B80, 16 bytes long.
 Data: <&#224;  &#187;&#246;           > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021356986810, 16 bytes long.
 Data: <   &#187;&#246;           > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021356987300, 16 bytes long.
 Data: <p  &#187;&#246;           > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021356986E00, 16 bytes long.
 Data: < &#192; &#187;&#246;           > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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